LAMMPS (22 Dec 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization

units           lj
dimension       2
atom_style      atomic

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box block 0 20 0 20 -0.1 0.1
create_box      1 box
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 800 atoms
  using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 5.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5
pair_modify     shift yes

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve
fix             2 all enforce2d

#dump           1 all atom 100 dump.min

#dump           2 all image 50 image.*.jpg type type #               zoom 1.6 adiam 1.5
#dump_modify    2 pad 4

#dump           3 all movie 50 movie.mpg type type #               zoom 1.6 adiam 1.5
#dump_modify    3 pad 4

thermo          100

run             1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   5             -2.461717       0              2.532033       5.0190509    
       100   3.2788864     -0.74311698     0              2.5316708      15.912832    
       200   3.3041082     -0.77000277     0              2.5299752      15.602653    
       300   3.3840228     -0.84859211     0              2.5312006      15.188203    
       400   3.3916063     -0.85694601     0              2.5304208      15.383853    
       500   3.3136052     -0.77935263     0              2.5301106      15.833296    
       600   3.3888915     -0.85213743     0              2.532518       15.162759    
       700   3.2123675     -0.67642318     0              2.5319289      16.310565    
       800   3.3016275     -0.76569171     0              2.5318087      15.639335    
       900   3.4639203     -0.92788002     0              2.5317104      14.765912    
      1000   3.3256788     -0.79078181     0              2.5307399      15.599298    
Loop time of 0.166893 on 1 procs for 1000 steps with 800 atoms

Performance: 2588487.242 tau/day, 5991.869 timesteps/s, 4.793 Matom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.10582    | 0.10582    | 0.10582    |   0.0 | 63.41
Neigh   | 0.043001   | 0.043001   | 0.043001   |   0.0 | 25.77
Comm    | 0.0040041  | 0.0040041  | 0.0040041  |   0.0 |  2.40
Output  | 0.00016948 | 0.00016948 | 0.00016948 |   0.0 |  0.10
Modify  | 0.0096687  | 0.0096687  | 0.0096687  |   0.0 |  5.79
Other   |            | 0.004228   |            |       |  2.53

Nlocal:            800 ave         800 max         800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            317 ave         317 max         317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7743 ave        7743 max        7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify    delay 0 every 1 check yes

#dump_modify    1 every 25

thermo          50
min_style       fire
min_modify      alpha0 0.10 integrator verlet abcfire yes
minimize        0.0 1.0e-6 10000 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
  Parameters for fire:
    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
     0.1     20      1.1     0.5     0.1      0.99      10  0.02     verlet         yes          yes    
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
      1000   0             -0.79078181     0             -0.79078181     12.79527     
      1050   0.0004554515  -2.569816       0             -2.5693611      0.69762484   
      1100   90.541345     -2.6822406      0              87.745928      76.197051    
      1150   44.169164     -2.7068348      0              41.407118      36.899449    
      1200   0.003485079   -2.7165472      0             -2.7130665     -0.4095248    
      1250   2.4650835     -2.7265952      0             -0.26459308     1.5931365    
      1300   0.35210394    -2.7682357      0             -2.4165719     -0.48270043   
      1350   0.00012517804 -2.7883674      0             -2.7882424     -0.94123515   
      1400   233.8066      -2.8054986      0              230.70884      196.07122    
      1450   10.983025     -2.8129492      0              8.1563467      8.152196     
      1500   250.2756      -2.8223993      0              247.14035      209.88139    
      1550   81.897836     -2.8319369      0              78.963527      67.897907    
      1600   7.8808558     -2.8357733      0              5.0352314      5.4807566    
      1650   0.00039656915 -2.8411915      0             -2.8407954     -1.165774     
      1700   2.9769167e-05 -2.8452421      0             -2.8452123     -1.1789988    
      1750   14.410476     -2.846574       0              11.545889      10.961628    
      1800   0.083314933   -2.8482232      0             -2.7650125     -1.1258492    
      1850   0.02099523    -2.8525723      0             -2.8316033     -1.1787302    
      1900   5.2810388e-10 -2.8582219      0             -2.8582219     -1.1819824    
      1950   2.3464022     -2.8602154      0             -0.51674623     0.79261309   
      2000   9.4679401e-08 -2.8605031      0             -2.860503      -1.1842713    
      2050   4.6116247e-10 -2.8624757      0             -2.8624757     -1.1649396    
      2100   0.0015115924  -2.8629761      0             -2.8614664     -1.1642357    
      2150   14.371976     -2.8646498      0              11.489362      10.984667    
      2200   5.8389843e-10 -2.8668356      0             -2.8668356     -1.1004223    
      2250   21.622718     -2.8678081      0              18.727882      17.127165    
      2300   3.860564e-05  -2.8682687      0             -2.8682301     -1.1078793    
      2350   0.24173303    -2.868518       0             -2.6270872     -0.90174117   
      2400   3.8656052e-07 -2.8691329      0             -2.8691325     -1.1031647    
      2450   3.9366622     -2.8695913      0              1.0621501      2.2147081    
      2500   0.022963713   -2.8755792      0             -2.8526442     -1.0670501    
      2550   6.1988982e-06 -2.8767472      0             -2.876741      -1.0883259    
      2600   0.02148881    -2.8769005      0             -2.8554386     -1.0710014    
      2650   4.8574349e-07 -2.8780654      0             -2.8780649     -1.0816997    
      2700   0.00013764708 -2.8800022      0             -2.8798648     -1.0752468    
      2750   0.00034250728 -2.8802974      0             -2.8799553     -1.0782172    
      2800   0.0010019018  -2.8804498      0             -2.8794492     -1.0792345    
      2850   1.6387979     -2.88193        0             -1.2451806      0.29764762   
      2900   0.15586656    -2.8821031      0             -2.7264314     -0.95353562   
      2950   0.0051886115  -2.8822164      0             -2.8770343     -1.0806227    
      3000   0.065711101   -2.8836747      0             -2.8180458     -1.0185003    
      3050   2.3733043     -2.8841505      0             -0.51381284     0.92051613   
      3100   0.00010861648 -2.8843139      0             -2.8842054     -1.0808802    
      3150   0.0025799847  -2.8843607      0             -2.8817839     -1.0787032    
      3200   0.028069265   -2.8844107      0             -2.8563765     -1.0571069    
      3250   0.15236756    -2.8844651      0             -2.732288      -0.95202106   
      3300   0.056765734   -2.8847982      0             -2.8281034     -1.0243823    
      3350   1.6697788e-06 -2.8849091      0             -2.8849075     -1.0744821    
      3400   0.099081507   -2.8855962      0             -2.7866385     -0.98097043   
      3450   0.8730143     -2.8856674      0             -2.0137444     -0.3303179    
      3500   5.7246561     -2.8869038      0              2.8305965      3.7482345    
      3550   0.25292926    -2.8870808      0             -2.6344677     -0.86462818   
      3600   9.8400628e-08 -2.8872572      0             -2.8872571     -1.0717246    
      3650   0.028716461   -2.8873281      0             -2.8586475     -1.049985     
      3700   1.2936376e-05 -2.8901468      0             -2.8901339     -1.0953503    
      3750   0.76105496    -2.891569       0             -2.1314653     -0.46320269   
      3800   2.2159475     -2.8931661      0             -0.67998849     0.75689545   
      3850   1.0625469e-09 -2.8948614      0             -2.8948614     -1.1189996    
      3900   0.00044686636 -2.8951434      0             -2.8946971     -1.1203775    
      3950   0.091634722   -2.8953488      0             -2.8038286     -1.0444363    
      4000   0.011522166   -2.8966519      0             -2.8851441     -1.1050809    
      4050   2.4260338     -2.8970553      0             -0.47405406     0.92850083   
      4100   0.00039268561 -2.897271       0             -2.8968789     -1.1081093    
      4150   1.3859347     -2.8973323      0             -1.51313        0.059750963  
      4200   0.60321069    -2.8977233      0             -2.2952667     -0.59629023   
      4250   0.00023846511 -2.8977861      0             -2.897548      -1.1029029    
      4300   7.0109194e-07 -2.8978407      0             -2.89784       -1.0958506    
      4350   1.2326495e-09 -2.8978515      0             -2.8978515     -1.0961056    
      4400   0.022316151   -2.8978542      0             -2.875566      -1.0772002    
      4450   2.5727347e-06 -2.8979066      0             -2.8979041     -1.0889556    
      4500   0.094169414   -2.8979381      0             -2.8038864     -1.0154458    
      4550   0.26552397    -2.8979988      0             -2.6328067     -0.86892601   
      4600   0.011187315   -2.898033       0             -2.8868596     -1.0794723    
      4650   9.9875432e-08 -2.8980768      0             -2.8980767     -1.0930915    
      4700   0.018225107   -2.8982643      0             -2.880062      -1.078201     
      4750   3.9678603e-06 -2.8983607      0             -2.8983568     -1.0929914    
      4800   0.013625532   -2.8983807      0             -2.8847722     -1.0813159    
      4850   1.7303443e-05 -2.8984064      0             -2.8983891     -1.0909141    
      4900   1.1829982e-06 -2.8984107      0             -2.8984095     -1.0905802    
      4950   6.0640305e-08 -2.8984113      0             -2.8984113     -1.090554     
      5000   0.031659703   -2.8984135      0             -2.8667934     -1.0635359    
      5050   0.0067681041  -2.8984196      0             -2.8916599     -1.0834212    
      5100   0.00034085899 -2.8984214      0             -2.898081      -1.0889562    
      5150   0.00067759388 -2.8984216      0             -2.8977448     -1.0886299    
      5200   7.4731807e-11 -2.8984224      0             -2.8984224     -1.0890004    
      5250   0.0030851483  -2.8984227      0             -2.8953414     -1.0865722    
      5300   0.0026912591  -2.8984228      0             -2.8957349     -1.0869258    
      5350   5.9562353e-06 -2.898423       0             -2.8984171     -1.0890336    
      5400   6.0780977e-14 -2.8984231      0             -2.8984231     -1.0890581    
      5450   4.6516292e-11 -2.8984232      0             -2.8984232     -1.0891744    
      5500   1.3877578e-08 -2.8984235      0             -2.8984234     -1.0895015    
      5550   3.5660488e-07 -2.8984235      0             -2.8984231     -1.0894977    
      5600   0.00013927058 -2.8984235      0             -2.8982844     -1.0893691    
      5650   4.839198e-08  -2.8984235      0             -2.8984234     -1.0894672    
      5700   9.618225e-06  -2.8984235      0             -2.8984139     -1.0894733    
      5750   2.9110708e-08 -2.8984235      0             -2.8984235     -1.0894786    
      5800   4.4736995e-16 -2.8984235      0             -2.8984235     -1.0894761    
      5850   1.3593615e-05 -2.8984235      0             -2.8984099     -1.0894637    
      5900   3.5191252e-09 -2.8984235      0             -2.8984235     -1.0894876    
      5950   9.4401771e-10 -2.8984235      0             -2.8984235     -1.0894861    
      6000   1.7361569e-06 -2.8984235      0             -2.8984218     -1.0894834    
      6050   5.0701721e-08 -2.8984235      0             -2.8984234     -1.0894964    
      6100   7.0034159e-11 -2.8984235      0             -2.8984235     -1.0894949    
      6150   3.8199425e-08 -2.8984235      0             -2.8984235     -1.0894935    
      6200   8.0823557e-13 -2.8984235      0             -2.8984235     -1.0894936    
      6250   2.1674904e-09 -2.8984235      0             -2.8984235     -1.0894947    
      6300   9.1294834e-12 -2.8984235      0             -2.8984235     -1.0894947    
      6350   2.5759507e-10 -2.8984235      0             -2.8984235     -1.0894944    
      6400   6.0099105e-15 -2.8984235      0             -2.8984235     -1.0894945    
      6450   4.0211984e-13 -2.8984235      0             -2.8984235     -1.0894945    
      6500   2.8547562e-18 -2.8984235      0             -2.8984235     -1.0894944    
      6550   6.6558561e-10 -2.8984235      0             -2.8984235     -1.0894945    
      6600   5.9824297e-12 -2.8984235      0             -2.8984235     -1.0894945    
      6650   4.6825875e-16 -2.8984235      0             -2.8984235     -1.0894945    
      6688   7.4793648e-13 -2.8984235      0             -2.8984235     -1.0894945    
Loop time of 0.934013 on 1 procs for 5688 steps with 800 atoms

99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
    -0.790781812776473  -2.89842348858996  -2.89842348858997
  Force two-norm initial, final = 1905.4669 9.7569927e-07
  Force max component initial, final = 343.39191 2.9365041e-07
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 5688 5688

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.7529     | 0.7529     | 0.7529     |   0.0 | 80.61
Neigh   | 0.013363   | 0.013363   | 0.013363   |   0.0 |  1.43
Comm    | 0.011559   | 0.011559   | 0.011559   |   0.0 |  1.24
Output  | 0.0013933  | 0.0013933  | 0.0013933  |   0.0 |  0.15
Modify  | 0.0094459  | 0.0094459  | 0.0094459  |   0.0 |  1.01
Other   |            | 0.1454     |            |       | 15.56

Nlocal:            800 ave         800 max         800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            318 ave         318 max         318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7006 ave        7006 max        7006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7006
Ave neighs/atom = 8.7575
Neighbor list builds = 70
Dangerous builds = 0
Total wall time: 0:00:01
